N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide

C20H24F3N3O2S — CID 2738599

IUPACN-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
SMILESCN1CCN(c2ccc(CNS(=O)(=O)Cc3cccc(C(F)(F)F)c3)cc2)CC1
InChIInChI=1S/C20H24F3N3O2S/c1-25-9-11-26(12-10-25)19-7-5-16(6-8-19)14-24-29(27,28)15-17-3-2-4-18(13-17)20(21,22)23/h2-8,13,24H,9-12,14-15H2,1H3
InChIKeyOFVWSPCLLUQQII-UHFFFAOYSA-N
MW427.49 g/mol
LogP3.08
Rot. Bonds6

About N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide

N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide (PubChem CID 2738599) has the molecular formula C20H24F3N3O2S and a molecular weight of 427.49 g/mol. Its IUPAC name is N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
PubChem CID2738599
Molecular FormulaC20H24F3N3O2S
Molecular Weight427.49 g/mol
Exact Mass427.15
IUPAC NameN-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
SMILESCN1CCN(c2ccc(CNS(=O)(=O)Cc3cccc(C(F)(F)F)c3)cc2)CC1
InChIInChI=1S/C20H24F3N3O2S/c1-25-9-11-26(12-10-25)19-7-5-16(6-8-19)14-24-29(27,28)15-17-3-2-4-18(13-17)20(21,22)23/h2-8,13,24H,9-12,14-15H2,1H3
InChIKeyOFVWSPCLLUQQII-UHFFFAOYSA-N
XLogP3.08
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide?
The IUPAC name of N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide (CID 2738599) is N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide?
The canonical SMILES for N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide is CN1CCN(c2ccc(CNS(=O)(=O)Cc3cccc(C(F)(F)F)c3)cc2)CC1.
What is the InChIKey of N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide?
The InChIKey is OFVWSPCLLUQQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3O2S/c1-25-9-11-26(12-10-25)19-7-5-16(6-8-19)14-24-29(27,28)15-17-3-2-4-18(13-17)20(21,22)23/h2-8,13,24H,9-12,14-15H2,1H3.
What are the key properties of N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide?
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide has a molecular weight of 427.49 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide is sourced from PubChem (CID 2738599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).